Molecular Simulations of Porous Solids for Adsorption Applications

Glover, Joseph (2021) Molecular Simulations of Porous Solids for Adsorption Applications. PhD thesis, University of Nottingham.

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[img] PDF (Revised Thesis (highlighted)) (Thesis - as examined) - Repository staff only until 4 August 2023. Subsequently available to Repository staff only - Requires a PDF viewer such as GSview, Xpdf or Adobe Acrobat Reader
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Abstract

The separation of gaseous mixtures plays a significant role across environmental, commercial, medicinal and analytical applications. In recent years, the emergence of metal-organic and covalent-organic frameworks has created a lot of attention within the material science community due to the versatile and highly tunable range of attractive physical and chemical properties that they possess. Due to the exceptionally large design space of these materials, it is often infeasible to synthesise and test each new material. Therefore, the viability of these materials for gas storage and separation applications is often predicted from computational modelling tools that can accurately characterise and assess the performance from molecular models of the adsorbent and adsorbates. In this thesis, different computational tool kits are employed to accurately characterise the structural properties of these materials and design a high-throughput protocol that can efficiently screen thousands of materials for membrane-based separations. The results may ultimately help the future design of novel membranes by providing relationships between the best performing materials and their structural design.

Item Type: Thesis (University of Nottingham only) (PhD)
Supervisors: Besley, Elena
Keywords: compuational modelling, porous solids, adsorption
Subjects: Q Science > QC Physics > QC170 Atomic physics. Constitution and properties of matter
Q Science > QD Chemistry > QD450 Physical and theoretical chemistry
Faculties/Schools: UK Campuses > Faculty of Science > School of Chemistry
Item ID: 64401
Depositing User: Glover, Joseph
Date Deposited: 04 Aug 2021 04:40
Last Modified: 04 Aug 2021 04:40
URI: http://eprints.nottingham.ac.uk/id/eprint/64401

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